(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate

C23H25NO5 — CID 29072282

IUPAC(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
SMILESCOc1ccc(/C=C2\Oc3c(C[NH+]4CCCC4)c([O-])cc(C)c3C2=O)cc1OC
InChIInChI=1S/C23H25NO5/c1-14-10-17(25)16(13-24-8-4-5-9-24)23-21(14)22(26)20(29-23)12-15-6-7-18(27-2)19(11-15)28-3/h6-7,10-12,25H,4-5,8-9,13H2,1-3H3/b20-12-
InChIKeyGRMVIMSCWHFHMH-NDENLUEZSA-N
MW395.46 g/mol
LogP1.88
Rot. Bonds5

About (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate

(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate (PubChem CID 29072282) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
PubChem CID29072282
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
SMILESCOc1ccc(/C=C2\Oc3c(C[NH+]4CCCC4)c([O-])cc(C)c3C2=O)cc1OC
InChIInChI=1S/C23H25NO5/c1-14-10-17(25)16(13-24-8-4-5-9-24)23-21(14)22(26)20(29-23)12-15-6-7-18(27-2)19(11-15)28-3/h6-7,10-12,25H,4-5,8-9,13H2,1-3H3/b20-12-
InChIKeyGRMVIMSCWHFHMH-NDENLUEZSA-N
XLogP1.88
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 29074599
(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29057773
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
CID 53229822
(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
CID 44667326
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 30482350
(2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
CID 44615877
(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate
CID 44668123
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4,5-dimethoxy-1-benzofuran-3-one
CID 10382733
(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 27351697
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 29005620
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274265

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate?
The IUPAC name of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate (CID 29072282) is (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate is COc1ccc(/C=C2\Oc3c(C[NH+]4CCCC4)c([O-])cc(C)c3C2=O)cc1OC.
What is the InChIKey of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate?
The InChIKey is GRMVIMSCWHFHMH-NDENLUEZSA-N. The full InChI is InChI=1S/C23H25NO5/c1-14-10-17(25)16(13-24-8-4-5-9-24)23-21(14)22(26)20(29-23)12-15-6-7-18(27-2)19(11-15)28-3/h6-7,10-12,25H,4-5,8-9,13H2,1-3H3/b20-12-.
What are the key properties of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate?
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate has a molecular weight of 395.46 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate is sourced from PubChem (CID 29072282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).